CID 5941698

618075-83-5

Structural Information

Molecular Formula
C28H25FN2O7S
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=C(C=C4)OCC=C)OC)/O)F
InChI
InChI=1S/C28H25FN2O7S/c1-6-11-38-19-10-9-16(13-20(19)36-4)22-21(23(32)17-8-7-14(2)18(29)12-17)24(33)26(34)31(22)28-30-15(3)25(39-28)27(35)37-5/h6-10,12-13,22,32H,1,11H2,2-5H3/b23-21+
InChIKey
NJRIIVNIFATVOK-XTQSDGFTSA-N
Compound name
methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.13666 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.14394 236.8
[M+Na]+ 575.12588 246.4
[M+NH4]+ 570.17048 238.3
[M+K]+ 591.09982 243.5
[M-H]- 551.12938 237.9
[M+Na-2H]- 573.11133 238.2
[M]+ 552.13611 238.4
[M]- 552.13721 238.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.